(2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid

C13H18N2O2 — CID 82389662

IUPAC(2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)N1CC[C@H](C(=O)O)[C@H]1c1ccncc1
InChIInChI=1S/C13H18N2O2/c1-9(2)15-8-5-11(13(16)17)12(15)10-3-6-14-7-4-10/h3-4,6-7,9,11-12H,5,8H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyOYXZOXRWSCJYOT-NWDGAFQWSA-N
MW234.30 g/mol
LogP1.94
Rot. Bonds3

About (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid

(2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 82389662) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID82389662
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)N1CC[C@H](C(=O)O)[C@H]1c1ccncc1
InChIInChI=1S/C13H18N2O2/c1-9(2)15-8-5-11(13(16)17)12(15)10-3-6-14-7-4-10/h3-4,6-7,9,11-12H,5,8H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyOYXZOXRWSCJYOT-NWDGAFQWSA-N
XLogP1.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 82389662) is (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid is CC(C)N1CC[C@H](C(=O)O)[C@H]1c1ccncc1.
What is the InChIKey of (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is OYXZOXRWSCJYOT-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)15-8-5-11(13(16)17)12(15)10-3-6-14-7-4-10/h3-4,6-7,9,11-12H,5,8H2,1-2H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82389662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).